The user provide PDB ID. The first 4 characters are the PDB ID. The fifth character should be the chain character if the user knows which chain corresponding to the sequence, or use "_" for the whole file.
For example: the user may input: 1QA7A or 3LZY_ etc.

Input File Format

The user must provide a file either in BMRB star format or SHIFTY format (see below)

#NUM  AA   HA     HN      N15      CA      CB      CO
 1    M  4.6128 8.3509 128.1401 55.5746 33.1840 174.0504
 2    F  5.1658 9.1754 128.0914 56.8722 43.2068 172.6446
 3    Q  5.0880 7.8251 122.4598 54.4658 32.9175 174.3090
 4    Q  4.6980 8.4214 119.1251 54.3607 33.5503 173.9477
 5    E  5.1262 8.3247 122.6401 54.8529 31.9685 176.1557
 6    V  4.5204 8.4684 123.4184 61.4330 34.6444 173.0311
 7    T  4.9002 8.2696 119.8067 62.2487 70.0431 174.1138
 8    I  4.1698 8.8360 129.2597 61.8793 37.2884 176.4472
 9    T  4.4136 8.2868 115.9694 60.8221 70.1452 174.6432
 10   A  4.2796 8.0655 127.7723 50.9885 19.0033 176.6414
 11   P  4.3562 0.0000   0.0000 65.5591 31.2252 177.2392
 12   N  4.8824 7.8942 112.1161 52.5902 39.2484 177.0207
 13   G  3.7309 7.5941 106.4993 46.8305  0.0000 174.5358
 14   L  4.6853 9.7859 121.2612 53.1092 41.6631 175.3041
 15   D  4.6986 7.0435 114.6080 52.0224 40.8042 177.3864
 16   T  4.0677 7.8732 114.9997 67.0623 68.7506 177.2631
 17   R  3.9316 8.0671 119.4180 60.4646 30.5755 177.9282
 18   P  4.2658 0.0000   0.0000 65.3875 30.9009 178.6357
 19   A  4.0015 8.5778 121.5522 55.2170 18.1581 179.5463
 20   A  4.0493 7.9442 119.6336 55.1010 18.1309 179.7605
 21   Q  4.0158 7.9651 115.7440 58.4227 28.2881 178.1323
 22   F  4.1284 8.6923 121.2872 61.8092 39.3486 177.1596
 23   V  4.0272 8.4435 118.5810 65.9995 31.2267 178.5363
 24   K  3.9445 7.8277 117.7576 58.7971 31.7623 178.6483

Note: 1. the first line must be the labels that define the columns and with the same names as those listed above
      2. use "spaces" instead of "tabs" when formatting files in the SHIFTY format.

The output file should contain the following information in the following format:

The following residues have a HA chemical shift difference (obs-pred)
greater than  0.7ppm:
#NUM  AA    CS     Observed    Predicted
# 23   A    HA       5.55         4.59
# 26   F    HA       4.03         5.07

The average CS difference between predicted and observed:
#(Add these values to the corresponding observed chemical shifts.)
HA	  CA	   CB	   CO	    N	   HN
-0.07   0.60	 1.00	 0.00	 0.00	 0.00

The Correlation Coefficient between predicted and observed:
HA	  CA	   CB	   CO	    N	   HN
0.513   0.961   0.997   0.000   0.000   0.000

The RMSD between predicted and observed:
HA       CA       CB      CO       N      HN
0.284   1.028   1.301   0.000   0.000   0.000

 ... ...

If you have any questions or wish to know more information,
please contact Genome Canada Help Desk or David Wishart